3-(1-methyl-1H-imidazol-2-yl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 563813
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-22-13-10-20-18(22)15-6-4-11-23(14-15)19(25)16-7-2-3-8-17(16)24-12-5-9-21-24/h2-3,5,7-10,12-13,15H,4,6,11,14H2,1H3
• InChIKey: PMODTELNBHMPBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-[2-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.328499
• LogD (pH = 7.4): 1.980152
• Log P: 2.0109372
• 摩尔折射率: 97.2259 cm^3
• 极化性: 36.88814 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.45
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3